5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione

C32H19F2N5O2S2 — CID 164759312

IUPAC5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)s2)cc1
InChIInChI=1S/C32H19F2N5O2S2/c1-16-3-7-18(8-4-16)39(19-9-5-17(2)6-10-19)26-12-11-25(42-26)22-15-35-32(28-27(22)37-43-38-28)36-29-30(40)20-13-23(33)24(34)14-21(20)31(29)41/h3-15H,1-2H3
InChIKeyPJFXPMGWPVVCQQ-UHFFFAOYSA-N
MW607.67 g/mol
LogP7.16
Rot. Bonds5

About 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione

5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione (PubChem CID 164759312) has the molecular formula C32H19F2N5O2S2 and a molecular weight of 607.67 g/mol. Its IUPAC name is 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione.

Molecular Properties

Compound Name5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione
PubChem CID164759312
Molecular FormulaC32H19F2N5O2S2
Molecular Weight607.67 g/mol
Exact Mass607.09
IUPAC Name5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)s2)cc1
InChIInChI=1S/C32H19F2N5O2S2/c1-16-3-7-18(8-4-16)39(19-9-5-17(2)6-10-19)26-12-11-25(42-26)22-15-35-32(28-27(22)37-43-38-28)36-29-30(40)20-13-23(33)24(34)14-21(20)31(29)41/h3-15H,1-2H3
InChIKeyPJFXPMGWPVVCQQ-UHFFFAOYSA-N
XLogP7.16
TPSA88.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione?
The IUPAC name of 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione (CID 164759312) is 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione.
What is the SMILES notation for 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione?
The canonical SMILES for 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(N=c4c(=O)c5cc(F)c(F)cc5c4=O)c4nsnc34)s2)cc1.
What is the InChIKey of 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione?
The InChIKey is PJFXPMGWPVVCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19F2N5O2S2/c1-16-3-7-18(8-4-16)39(19-9-5-17(2)6-10-19)26-12-11-25(42-26)22-15-35-32(28-27(22)37-43-38-28)36-29-30(40)20-13-23(33)24(34)14-21(20)31(29)41/h3-15H,1-2H3.
What are the key properties of 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione?
5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione has a molecular weight of 607.67 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]indene-1,3-dione is sourced from PubChem (CID 164759312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).